Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions

2018 ◽  
Vol 122 (27) ◽  
pp. 5886-5894 ◽  
Author(s):  
Yang Zhang ◽  
Sifeng Chen ◽  
Fuming Ying ◽  
Peifeng Su ◽  
Wei Wu
Keyword(s):  
Decomposition Analysis ◽  
Valence Bond ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Π Interactions ◽  
Analysis Scheme

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M Andrada ◽  
Miquel Solà ◽  
Cina Foroutan-Nejad
Keyword(s):  
Shell Model ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry...

Cation-π Interactions in Serotonin:  Conformational, Electronic Distribution, and Energy Decomposition Analysis

2006 ◽  
Vol 2 (3) ◽  
pp. 746-760 ◽  
Author(s):  
Jaturong Pratuangdejkul ◽  
Pascale Jaudon ◽  
Claire Ducrocq ◽  
Wichit Nosoongnoen ◽  
Georges-Alexandre Guerin ◽  
...  
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Π Interactions ◽  
Electronic Distribution

scholarly journals Substituent Effects on the σ···π Interactions Between Au6 Cluster and Substituted Benzene

2021 ◽  
Author(s):  
Qiang Zhao
Keyword(s):  
Quantum Chemical ◽  
Decomposition Analysis ◽  
Substituent Effects ◽  
Interaction Region ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Chemical Methods ◽  
Π Interactions ◽  
Quantum Chemical Methods ◽  
Indicator Analysis

Abstract The σ···π interactions in the Au6···PhX (X=H, CH3, OH, OCH3, NH2, F, Cl, Br, CN, NO2) complexes are studied using quantum chemical methods. The present study focuses on the different effects of electron-donating and -withdrawing substituent. The structure and binding strength of the complexes are examined. The interactions between Au6 cluster and various substituted benzene become strengthened relative to the Au6···benzene complex. The interaction region indicator analysis was performed, and the interaction region and interaction between the substituent and Au6 cluster are discussed. It is found that the substituent effects on the σ···π interactions between Au6 cluster and substituted benzene are different from π···π interactions of benzene dimer. Energy decomposition analysis was carried out to study the nature of σ···π interactions, and the substituent effects are mainly reflected on the electrostatic interaction and dispersion.

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M. Andrada ◽  
Miquel Sola ◽  
Cina Foroutan-Nejad
Keyword(s):  
Point Group ◽  
Decomposition Analysis ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Grey Zone ◽  
Energy Decomposition ◽  
Symmetry Point Group ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked.

scholarly journals Contribution of Nitrogen Heteroatom to Anion-π Interaction of N-heterocyclic Anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) with Chloride Anion

2021 ◽  
Author(s):  
Huan Zhang ◽  
Bingqiang Wang ◽  
Shuangli Du ◽  
Pingyu Kuai ◽  
Baojing Guo
Keyword(s):  
Aromatic Ring ◽  
Electrostatic Interactions ◽  
Decomposition Analysis ◽  
Chloride Anion ◽  
Energy Decomposition Analysis ◽  
Dispersion Forces ◽  
Biological Processes ◽  
Energy Decomposition ◽  
Present Contribution ◽  
Π Interactions

N-heterocyclic aromatic in anion-π interaction has been playing a crucial role in a host of chemical and biological processes. In the present contribution, several different complexes composed of N-heterocyclic anthracene C14-2mH10-2mN2m (m = 1, 2, and 3) and chloride anion are investigated at the atomic level. We find that anion-π interactions are enhanced with the increasing number of N atoms. In addition, positions of nitrogen heteroatoms also have a significant effect on this interaction. Contributions of α, β and γ N atoms are in order of Nβ>Nγ>Nα. Moreover, energy decomposition analysis indicates that electrostatic interactions are the dominant stabilizing forces when chloride anion locates above aromatic ring, while the influence of other terms becomes significant when chloride anion deviates from aromatic ring. It is worth noting that dispersion forces play an important role in those anion-π interactions.

Sign in / Sign up

Export Citation Format

Share Document